2-Butene C4H8 structure – Flashcards
Flashcard maker : Malcolm Bright
| Molecular Formula | C4H8 |
| Average mass | 56.106 Da |
| Density | 0.6±0.1 g/cm3 |
| Boiling Point | 3.7±0.0 °C at 760 mmHg |
| Flash Point | -56.4±8.0 °C |
| Molar Refractivity | 20.6±0.3 cm3 |
| Polarizability | 8.2±0.5 10-24cm3 |
| Surface Tension | 16.8±3.0 dyne/cm |
| Molar Volume | 88.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.6±0.1 g/cm3 |
| Boiling Point: | 3.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1595.9±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 23.3±0.0 kJ/mol |
| Flash Point: | -56.4±8.0 °C |
| Index of Refraction: | 1.384 |
| Molar Refractivity: | 20.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.36 |
| ACD/LogD (pH 5.5): | 2.45 |
| ACD/BCF (pH 5.5): | 42.71 |
| ACD/KOC (pH 5.5): | 511.37 |
| ACD/LogD (pH 7.4): | 2.45 |
| ACD/BCF (pH 7.4): | 42.71 |
| ACD/KOC (pH 7.4): | 511.37 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 8.2±0.5 10-24cm3 |
| Surface Tension: | 16.8±3.0 dyne/cm |
| Molar Volume: | 88.2±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.09 Log Kow (Exper. database match) = 2.33 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 2.33 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 2.31 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 27.82 (Adapted Stein & Brown method) Melting Pt (deg C): -120.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -105.5 deg C BP (exp database): 0.8 deg C VP (exp database): 1.76E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 423.5 log Kow used: 2.31 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 659 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol (Exper. database match) = 511 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 594.38 mg/L Wat Sol (Exper. database match) = 659.00 Exper. Ref: SUZUKI,T (1991) Wat Sol (Exper. database match) = 511.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-001 atm-m3/mole Group Method: 1.54E-001 atm-m3/mole Exper Database: 2.31E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.325E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (exp database) Log Kaw used: 0.962 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8293 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0359 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5584 Biowin6 (MITI Non-Linear Model): 0.7314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2122 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2827 BioHC Half-Life (days) : 1.9174 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.35E+005 Pa (1.76E+003 mm Hg) Log Koa (Koawin est ): 1.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E-011 Octanol/air (Koa) model: 5.47E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.62E-010 Mackay model : 1.02E-009 Octanol/air (Koa) model: 4.38E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6720 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.2720 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.42E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.079 (BCF = 11.99) log Kow used: 2.31 (expkow database) Volatilization from Water: Henry LC: 0.231 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.7663 hours (45.98 min) Half-Life from Model Lake : 71.17 hours (2.965 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.90 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.74 percent Total to Air: 98.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.96 1.38 1000 Water 93.8 208 1000 Soil 2.83 416 1000 Sediment 0.428 1.87e+003 0 Persistence Time: 52.1 hr
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